5-[5-(1-ethyl-3-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 742634
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(C2(CN(CCC2)CC)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN1CCCC(C1)(C)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c1-3-22-8-4-7-17(2,10-22)16-20-15(21-23-16)12-5-6-13-14(9-12)19-11-18-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: OFAZTZWEDOUVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-ethyl-3-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(1-ethyl-3-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-[5-(1-ethyl-3-methyl-3-piperidinyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.51442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24363205
• LogD (pH = 7.4): 1.7228557
• Log P: 3.1634235
• 摩尔折射率: 100.2583 cm^3
• 极化性: 35.493088 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.15
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3